1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole

C18H23BrN4 — CID 161157932

IUPAC1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1ccn(-c2ccc(Br)cc2)n1.CC(C)c1ccn[nH]1
InChIInChI=1S/C12H13BrN2.C6H10N2/c1-9(2)12-7-8-15(14-12)11-5-3-10(13)4-6-11;1-5(2)6-3-4-7-8-6/h3-9H,1-2H3;3-5H,1-2H3,(H,7,8)
InChIKeyUPNRHUDNAKJSMZ-UHFFFAOYSA-N
MW375.31 g/mol
LogP5.29
Rot. Bonds3

About 1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole

1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole (PubChem CID 161157932) has the molecular formula C18H23BrN4 and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole
PubChem CID161157932
Molecular FormulaC18H23BrN4
Molecular Weight375.31 g/mol
Exact Mass374.11
IUPAC Name1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1ccn(-c2ccc(Br)cc2)n1.CC(C)c1ccn[nH]1
InChIInChI=1S/C12H13BrN2.C6H10N2/c1-9(2)12-7-8-15(14-12)11-5-3-10(13)4-6-11;1-5(2)6-3-4-7-8-6/h3-9H,1-2H3;3-5H,1-2H3,(H,7,8)
InChIKeyUPNRHUDNAKJSMZ-UHFFFAOYSA-N
XLogP5.29
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.31
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole?
The IUPAC name of 1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole (CID 161157932) is 1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole?
The canonical SMILES for 1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole is CC(C)c1ccn(-c2ccc(Br)cc2)n1.CC(C)c1ccn[nH]1.
What is the InChIKey of 1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole?
The InChIKey is UPNRHUDNAKJSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2.C6H10N2/c1-9(2)12-7-8-15(14-12)11-5-3-10(13)4-6-11;1-5(2)6-3-4-7-8-6/h3-9H,1-2H3;3-5H,1-2H3,(H,7,8).
What are the key properties of 1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole?
1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole has a molecular weight of 375.31 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 161157932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).